tert-butyl 2,4-dimethylideneoctanoate

C14H24O2 — CID 13171544

IUPACtert-butyl 2,4-dimethylideneoctanoate
SMILESC=C(CCCC)CC(=C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O2/c1-7-8-9-11(2)10-12(3)13(15)16-14(4,5)6/h2-3,7-10H2,1,4-6H3
InChIKeyVCWFZATWCISKDN-UHFFFAOYSA-N
MW224.34 g/mol
LogP4.02
Rot. Bonds6

About tert-butyl 2,4-dimethylideneoctanoate

tert-butyl 2,4-dimethylideneoctanoate (PubChem CID 13171544) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is tert-butyl 2,4-dimethylideneoctanoate.

Molecular Properties

Compound Nametert-butyl 2,4-dimethylideneoctanoate
PubChem CID13171544
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Nametert-butyl 2,4-dimethylideneoctanoate
SMILESC=C(CCCC)CC(=C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O2/c1-7-8-9-11(2)10-12(3)13(15)16-14(4,5)6/h2-3,7-10H2,1,4-6H3
InChIKeyVCWFZATWCISKDN-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methylideneheptanoic acid
CID 13159262
tert-butyl 5-amino-2-methylidenepentanoate;hydrofluoride
CID 88512877
tert-butyl 6-ethyl-2-methylideneoctanoate
CID 139878486
tert-butyl 2-(bromomethyl)prop-2-enoate
CID 10955115
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 2-methylidene-5-oxopentanoate
CID 177437390
tert-butyl 2,3-dioxooctadecanoate
CID 10499282
tert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate
CID 12034962
trifluoromethyl 2-methylidenedecanoate
CID 90990908
2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid
CID 87208629
tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate
CID 141288067
tert-butyl octacosanoate
CID 174872722

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dimethylideneoctanoate?
The IUPAC name of tert-butyl 2,4-dimethylideneoctanoate (CID 13171544) is tert-butyl 2,4-dimethylideneoctanoate.
What is the SMILES notation for tert-butyl 2,4-dimethylideneoctanoate?
The canonical SMILES for tert-butyl 2,4-dimethylideneoctanoate is C=C(CCCC)CC(=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,4-dimethylideneoctanoate?
The InChIKey is VCWFZATWCISKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-7-8-9-11(2)10-12(3)13(15)16-14(4,5)6/h2-3,7-10H2,1,4-6H3.
What are the key properties of tert-butyl 2,4-dimethylideneoctanoate?
tert-butyl 2,4-dimethylideneoctanoate has a molecular weight of 224.34 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dimethylideneoctanoate is sourced from PubChem (CID 13171544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).